methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C13H17ClO3 — CID 11821225

IUPACmethyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C[C@@]2(C)CC[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C13H17ClO3/c1-13-5-3-8(14)7-9(13)11(12(16)17-2)10(15)4-6-13/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9+,11?,13-/m1/s1
InChIKeyUIAXXWPYFKAKSW-FUPNVVMTSA-N
MW256.73 g/mol
LogP2.33
Rot. Bonds1

About methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11821225) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID11821225
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C[C@@]2(C)CC[C@@H](Cl)C[C@@H]12
InChIInChI=1S/C13H17ClO3/c1-13-5-3-8(14)7-9(13)11(12(16)17-2)10(15)4-6-13/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9+,11?,13-/m1/s1
InChIKeyUIAXXWPYFKAKSW-FUPNVVMTSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11821225) is methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)C1C(=O)C=C[C@@]2(C)CC[C@@H](Cl)C[C@@H]12.
What is the InChIKey of methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is UIAXXWPYFKAKSW-FUPNVVMTSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13-5-3-8(14)7-9(13)11(12(16)17-2)10(15)4-6-13/h4,6,8-9,11H,3,5,7H2,1-2H3/t8-,9+,11?,13-/m1/s1.
What are the key properties of methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 256.73 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11821225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).